2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid

C21H16ClF4N3O4S — CID 68919795

IUPAC2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
SMILESCOc1ccc(F)c([C@@H]2S[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H16ClF4N3O4S/c1-32-13-6-4-11(23)16(17(13)33-2)18-10-7-9(22)3-5-12(10)29-19(14(34-18)8-15(30)31)27-28-20(29)21(24,25)26/h3-7,14,18H,8H2,1-2H3,(H,30,31)/t14-,18+/m0/s1
InChIKeyQARLUMFJNPGZDR-KBXCAEBGSA-N
MW517.89 g/mol
LogP5.45
Rot. Bonds5

About 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid

2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (PubChem CID 68919795) has the molecular formula C21H16ClF4N3O4S and a molecular weight of 517.89 g/mol. Its IUPAC name is 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
PubChem CID68919795
Molecular FormulaC21H16ClF4N3O4S
Molecular Weight517.89 g/mol
Exact Mass517.05
IUPAC Name2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
SMILESCOc1ccc(F)c([C@@H]2S[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C21H16ClF4N3O4S/c1-32-13-6-4-11(23)16(17(13)33-2)18-10-7-9(22)3-5-12(10)29-19(14(34-18)8-15(30)31)27-28-20(29)21(24,25)26/h3-7,14,18H,8H2,1-2H3,(H,30,31)/t14-,18+/m0/s1
InChIKeyQARLUMFJNPGZDR-KBXCAEBGSA-N
XLogP5.45
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916355
2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68916266
2-[(4S,6S)-8-chloro-6-naphthalen-1-yl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
CID 68921599
propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68922314
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl methanesulfonate
CID 87623086
propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68919299
3-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]propanoic acid
CID 68919952
(4R,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-4-carboxylic acid
CID 68919037
propan-2-yl 2-[8-chloro-6-(3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68919085
ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
CID 68916706
propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
CID 68920014
2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(1,1-difluoro-2-hydroxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 151875776

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (CID 68919795) is 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is COc1ccc(F)c([C@@H]2S[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
The InChIKey is QARLUMFJNPGZDR-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H16ClF4N3O4S/c1-32-13-6-4-11(23)16(17(13)33-2)18-10-7-9(22)3-5-12(10)29-19(14(34-18)8-15(30)31)27-28-20(29)21(24,25)26/h3-7,14,18H,8H2,1-2H3,(H,30,31)/t14-,18+/m0/s1.
What are the key properties of 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?
2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid has a molecular weight of 517.89 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-8-chloro-6-(6-fluoro-2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is sourced from PubChem (CID 68919795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).